CID 5374

Talipexole

Structural Information

Molecular Formula
C10H15N3S
SMILES
C=CCN1CCC2=C(CC1)SC(=N2)N
InChI
InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)
InChIKey
DHSSDEDRBUKTQY-UHFFFAOYSA-N
Compound name
6-prop-2-enyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

452
References

7893
Patents

209.09866 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.105936 145.4
[M+Na]+ 232.087878 151.5
[M-H]- 208.091384 147.9
[M+NH4]+ 227.132483 163.4
[M+K]+ 248.061818 151.5
[M+H-H2O]+ 192.095920 137.9
[M+HCOO]- 254.096861 159.6
[M+CH3COO]- 268.112511 156.4
[M+Na-2H]- 230.073326 146.0
[M]+ 209.09811142 140.9
[M]- 209.09920858 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe